[2-[[4,7-bis[(2-azanidylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]phenyl]azanide;iron(3+) | 171437-27-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [2-[[4,7-bis[(2-azanidylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]phenyl]azanide;iron(3+)
• CAS: 171437-27-7
• 化学式: C₂₇H₃₃FeN₆
• 分子量: 497.446
• InChiKey: SRGGZJXQPNQCGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.56
• 重原子数：
  34
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  12.7
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  高氯酸 、 [2-[[4,7-bis[(2-azanidylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]phenyl]azanide;iron(3+) 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Trivalent Transition Metal Complexes [MIII(L-3H)] (M = Fe, Co) of the Triply Deprotonated Hexadentate Ligand 1,4,7-Tris(o-aminobenzyl)-1,4,7-triazacyclononane (L). Crystal Structure of [MnIV(L-3H)]BPh4

  摘要：

  Air oxidation of [Fe(II)L](ClO4)(2) and [Co(II)L](ClO4)(2) in acetonitrile in the presence of NEt(3) affords deep blue and red microcrystals of [Fe-III(L-3H)] and [Co-III(L-3H)], respectively (L = 1,4,7-tris(o-aminobenzyl)-1,4,7-triazacyclononane, and L-3H is its triply deprotonated trianion). The reaction of L with ''manganese(III) acetate'' in ethanol in the presence of air yields a deep blue solution from which, upon addition of Na[BPh(4)], dark blue crystals of [Mn-IV(L-3H)]BPh(4) were obtained. The same material was obtained from air oxidation of an CH3CN solution of [Mn(II)L](ClO4)(2) to which NEt(3) and NaBPh(4) had been added. The crystal structure of the manganese(IV) complex has been determined try single-crystal X-ray crystallography. [Mn-IV(L-3H)]BPh(4) crystallizes in the orthorhombic space group Pbca with Z = 8, a = 19.700(9) Angstrom, b = 20.255(7) Angstrom, and c = 21.092(5) Angstrom. The manganese(IV) ion is in a distorted octahedral environment of three facially coordinated tertiary nitrogen donor atoms and three anilide nitrogen donors. The cation possesses idealized C-3 symmetry.

  DOI：

  10.1021/ic00130a010
• 作为产物：
  描述：

  [Fe(1,4,7-tris(o-aminobenzyl)-1,4,7-triazacyclononane)](ClO4)2 在 Et₃N 、 air 作用下， 以 乙腈 为溶剂， 以90%的产率得到[2-[[4,7-bis[(2-azanidylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]phenyl]azanide;iron(3+)
  参考文献：
  名称：

  Trivalent Transition Metal Complexes [MIII(L-3H)] (M = Fe, Co) of the Triply Deprotonated Hexadentate Ligand 1,4,7-Tris(o-aminobenzyl)-1,4,7-triazacyclononane (L). Crystal Structure of [MnIV(L-3H)]BPh4

  摘要：

  Air oxidation of [Fe(II)L](ClO4)(2) and [Co(II)L](ClO4)(2) in acetonitrile in the presence of NEt(3) affords deep blue and red microcrystals of [Fe-III(L-3H)] and [Co-III(L-3H)], respectively (L = 1,4,7-tris(o-aminobenzyl)-1,4,7-triazacyclononane, and L-3H is its triply deprotonated trianion). The reaction of L with ''manganese(III) acetate'' in ethanol in the presence of air yields a deep blue solution from which, upon addition of Na[BPh(4)], dark blue crystals of [Mn-IV(L-3H)]BPh(4) were obtained. The same material was obtained from air oxidation of an CH3CN solution of [Mn(II)L](ClO4)(2) to which NEt(3) and NaBPh(4) had been added. The crystal structure of the manganese(IV) complex has been determined try single-crystal X-ray crystallography. [Mn-IV(L-3H)]BPh(4) crystallizes in the orthorhombic space group Pbca with Z = 8, a = 19.700(9) Angstrom, b = 20.255(7) Angstrom, and c = 21.092(5) Angstrom. The manganese(IV) ion is in a distorted octahedral environment of three facially coordinated tertiary nitrogen donor atoms and three anilide nitrogen donors. The cation possesses idealized C-3 symmetry.

  DOI：

  10.1021/ic00130a010